2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid

C5H7NO6S — CID 21245024

IUPAC2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
SMILESCOC(=O)C1CC(=O)N1S(=O)(=O)O
InChIInChI=1S/C5H7NO6S/c1-12-5(8)3-2-4(7)6(3)13(9,10)11/h3H,2H2,1H3,(H,9,10,11)
InChIKeyFCLOSOQAUACDJG-UHFFFAOYSA-N
MW209.18 g/mol
LogP-1.44
Rot. Bonds2

About 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid

2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 21245024) has the molecular formula C5H7NO6S and a molecular weight of 209.18 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
PubChem CID21245024
Molecular FormulaC5H7NO6S
Molecular Weight209.18 g/mol
Exact Mass209.00
IUPAC Name2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
SMILESCOC(=O)C1CC(=O)N1S(=O)(=O)O
InChIInChI=1S/C5H7NO6S/c1-12-5(8)3-2-4(7)6(3)13(9,10)11/h3H,2H2,1H3,(H,9,10,11)
InChIKeyFCLOSOQAUACDJG-UHFFFAOYSA-N
XLogP-1.44
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11240720
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methyl 2-methyl-5-oxopyrazolidine-3-carboxylate;hydrochloride
CID 154810975
5-oxo-1-sulfopyrrolidine-2-carboxylic acid
CID 174466730
methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
CID 168982403
methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 163762607
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl (2R)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 124604356
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635
methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 11821713
methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate
CID 102029199
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (CID 21245024) is 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is COC(=O)C1CC(=O)N1S(=O)(=O)O.
What is the InChIKey of 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is FCLOSOQAUACDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO6S/c1-12-5(8)3-2-4(7)6(3)13(9,10)11/h3H,2H2,1H3,(H,9,10,11).
What are the key properties of 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?
2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 209.18 g/mol, XLogP of -1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 21245024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).